GENERAL INFO
| Title: | /Diaminoalkane/Singly_protonated n_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330871 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C3H11N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H3 | 1.090189 |
| C1 | N4 | 1.517207 |
| C1 | H2 | 1.090087 |
| C1 | C7 | 1.516529 |
| N4 | H16 | 1.021495 |
| N4 | H6 | 1.021054 |
| N4 | H5 | 1.021657 |
| C7 | H8 | 1.095893 |
| C7 | C10 | 1.531973 |
| C7 | H9 | 1.094265 |
| C10 | H11 | 1.093176 |
| C10 | N13 | 1.452712 |
| C10 | H12 | 1.099488 |
| N13 | H15 | 1.010364 |
| N13 | H14 | 1.011522 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -230.38262787524619 | Eh |
| Nuclear Repulsion | 196.91238716574532 | Eh |
| Electronic Energy | -427.29501617408346 | Eh |
| One Electron Energy | -691.05292779065655 | Eh |
| Two Electron Energy | 263.75791161657310 | Eh |
| Potential Energy | -459.75954026629745 | Eh |
| Kinetic Energy | 229.37691239105126 | Eh |
| Virial Ratio | 2.00438455411101 | |
| Dispersion correction | -0.018485476 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -230.38262788 | Eh |
| Final Single Point Energy | -230.40674263 | |
| Nuclear Repulsion | 196.91238717 | Eh |
| Zero point vibrational energy | 0.15542111 | Eh |
| Dispersion correction | -0.018485476 | Eh |
| Total enthalpy | -230.24333705 | Eh |
| Final Gibbs free energy | -230.28155298 | Eh |
Report data
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